Nathan Urban

Sungduk Yu, Zeyuan Hu, Akshay Subramaniam et al.

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints, leading to inaccuracies in representing critical processes like thunderstorms that occur on the sub-resolution scale. Hybrid methods combining physics with machine learning (ML) offer faster, higher fidelity climate simulations by outsourcing compute-hungry, high-resolution simulations to ML emulators. However, these hybrid ML-physics simulations require domain-specific data and workflows that have been inaccessible to many ML experts. As an extension of the ClimSim dataset (Yu et al., 2024), we present ClimSim-Online, which also includes an end-to-end workflow for developing hybrid ML-physics simulators. The ClimSim dataset includes 5.7 billion pairs of multivariate input/output vectors, capturing the influence of high-resolution, high-fidelity physics on a host climate simulator's macro-scale state. The dataset is global and spans ten years at a high sampling frequency. We provide a cross-platform, containerized pipeline to integrate ML models into operational climate simulators for hybrid testing. We also implement various ML baselines, alongside a hybrid baseline simulator, to highlight the ML challenges of building stable, skillful emulators. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res) and code (https://leap-stc.github.io/ClimSim and https://github.com/leap-stc/climsim-online) are publicly released to support the development of hybrid ML-physics and high-fidelity climate simulations.

A N M Nafiz Abeer, Nathan Urban, M Ryan Weil et al.

Molecular design based on generative models, such as variational autoencoders (VAEs), has become increasingly popular in recent years due to its efficiency for exploring high-dimensional molecular space to identify molecules with desired properties. While the efficacy of the initial model strongly depends on the training data, the sampling efficiency of the model for suggesting novel molecules with enhanced properties can be further enhanced via latent space optimization. In this paper, we propose a multi-objective latent space optimization (LSO) method that can significantly enhance the performance of generative molecular design (GMD). The proposed method adopts an iterative weighted retraining approach, where the respective weights of the molecules in the training data are determined by their Pareto efficiency. We demonstrate that our multi-objective GMD LSO method can significantly improve the performance of GMD for jointly optimizing multiple molecular properties.

Subhashis Hazarika, Ayan Biswas, Phillip J. Wolfram et al.

With the increasing computational power of current supercomputers, the size of data produced by scientific simulations is rapidly growing. To reduce the storage footprint and facilitate scalable post-hoc analyses of such scientific data sets, various data reduction/summarization methods have been proposed over the years. Different flavors of sampling algorithms exist to sample the high-resolution scientific data, while preserving important data properties required for subsequent analyses. However, most of these sampling algorithms are designed for univariate data and cater to post-hoc analyses of single variables. In this work, we propose a multivariate sampling strategy which preserves the original variable relationships and enables different multivariate analyses directly on the sampled data. Our proposed strategy utilizes principal component analysis to capture the variance of multivariate data and can be built on top of any existing state-of-the-art sampling algorithms for single variables. In addition, we also propose variants of different data partitioning schemes (regular and irregular) to efficiently model the local multivariate relationships. Using two real-world multivariate data sets, we demonstrate the efficacy of our proposed multivariate sampling strategy with respect to its data reduction capabilities as well as the ease of performing efficient post-hoc multivariate analyses.